(6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C22H22F3N3O3 — CID 78320249

IUPAC(6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C22H22F3N3O3/c1-13-10-15(6-8-26-13)20-17-7-9-30-14(2)12-28(17)21(27-20)16-4-5-18(19(11-16)29-3)31-22(23,24)25/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyKLKXUUJVRIZEHH-CQSZACIVSA-N
MW433.43 g/mol
LogP4.79
Rot. Bonds4

About (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

(6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 78320249) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID78320249
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name(6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C22H22F3N3O3/c1-13-10-15(6-8-26-13)20-17-7-9-30-14(2)12-28(17)21(27-20)16-4-5-18(19(11-16)29-3)31-22(23,24)25/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1
InChIKeyKLKXUUJVRIZEHH-CQSZACIVSA-N
XLogP4.79
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 78320249) is (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1OC(F)(F)F.
What is the InChIKey of (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is KLKXUUJVRIZEHH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-10-15(6-8-26-13)20-17-7-9-30-14(2)12-28(17)21(27-20)16-4-5-18(19(11-16)29-3)31-22(23,24)25/h4-6,8,10-11,14H,7,9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 433.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 78320249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).